gemmi::Atom Struct Reference

Represents atom site in macromolecular structure (~100 bytes). More...

#include <model.hpp>

Public Member Functions
char	altloc_or (char null_char) const
bool	same_conformer (const Atom &other) const
bool	altloc_matches (char request) const
const std::string &	group_key () const
bool	has_altloc () const
double	b_eq () const
bool	is_hydrogen () const
std::string	padded_name () const
Atom	empty_copy () const

Static Public Member Functions
static const char *	what ()

Public Attributes
std::string	name
char	altloc = '\0'
signed char	charge = 0
Element	element = El::X
CalcFlag	calc_flag = CalcFlag::NotSet
char	flag = '\0'
short	tls_group_id = -1
int	serial = 0
float	fraction = 0.f
Position	pos
float	occ = 1.0f
float	b_iso = 20.0f
SMat33< float >	aniso = {0, 0, 0, 0, 0, 0}

Detailed Description

Represents atom site in macromolecular structure (~100 bytes).

Definition at line 110 of file model.hpp.

Member Function Documentation

what()

static const char * gemmi::Atom::what ( )

inlinestatic

Definition at line 111 of file model.hpp.

altloc_or()

char gemmi::Atom::altloc_or ( char  null_char ) const

inline

Definition at line 127 of file model.hpp.

same_conformer()

bool gemmi::Atom::same_conformer ( const Atom &  other ) const

inline

Definition at line 128 of file model.hpp.

altloc_matches()

bool gemmi::Atom::altloc_matches ( char  request ) const

inline

Definition at line 131 of file model.hpp.

group_key()

const std::string & gemmi::Atom::group_key ( ) const

inline

Definition at line 135 of file model.hpp.

has_altloc()

bool gemmi::Atom::has_altloc ( ) const

inline

Definition at line 136 of file model.hpp.

b_eq()

double gemmi::Atom::b_eq ( ) const

inline

Definition at line 137 of file model.hpp.

is_hydrogen()

bool gemmi::Atom::is_hydrogen ( ) const

inline

Definition at line 138 of file model.hpp.

padded_name()

std::string gemmi::Atom::padded_name ( ) const

inline

Definition at line 142 of file model.hpp.

empty_copy()

Atom gemmi::Atom::empty_copy ( ) const

inline

Definition at line 154 of file model.hpp.

Member Data Documentation

name

std::string gemmi::Atom::name

Definition at line 112 of file model.hpp.

altloc

char gemmi::Atom::altloc = '\0'

Definition at line 113 of file model.hpp.

charge

signed char gemmi::Atom::charge = 0

Definition at line 114 of file model.hpp.

element

Element gemmi::Atom::element = El::X

Definition at line 115 of file model.hpp.

calc_flag

CalcFlag gemmi::Atom::calc_flag = CalcFlag::NotSet

Definition at line 116 of file model.hpp.

flag

char gemmi::Atom::flag = '\0'

Definition at line 117 of file model.hpp.

tls_group_id

short gemmi::Atom::tls_group_id = -1

Definition at line 118 of file model.hpp.

serial

int gemmi::Atom::serial = 0

Definition at line 119 of file model.hpp.

fraction

float gemmi::Atom::fraction = 0.f

Definition at line 120 of file model.hpp.

pos

Position gemmi::Atom::pos

Definition at line 121 of file model.hpp.

occ

float gemmi::Atom::occ = 1.0f

Definition at line 122 of file model.hpp.

b_iso

float gemmi::Atom::b_iso = 20.0f

Definition at line 124 of file model.hpp.

aniso

SMat33<float> gemmi::Atom::aniso = {0, 0, 0, 0, 0, 0}

Definition at line 125 of file model.hpp.

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The documentation for this struct was generated from the following file:

• /home/wojdyr/gemmi/gemmi/include/gemmi/model.hpp